About three-quarters of the railways around the world are not electrified, and despite the higher demand for energy with increased overall emissions of harmful exhaust gases, dieselpowered railway vehicles continue to play an important role. Due to the very high cost of electrifying railways and the low frequency of trains on non-electrified railways, electrification is not carried out due to unprofitability. Due to increasingly strict legal regulations regardin the reduction of harmful exhaust gases emissions, modern systems of air precharging, gasoline direct injection, modern exhaust gas purification, DPF and the SCR with the aim of reducing fuel consumption, i.e. reducing the harmful exhaust gases emission. Perhaps all of these mentioned ways of reducing emissions of harmful exhaust gases may be sufficient for road vehicles, but railway vehicles, especially in freight traffic, emit a multiple amount of harmful gases than road vehicles. Accordingly, and as vehicles powered only by batteries have a short range, a hybrid fuel cell trains with batteries and supercapacitors can provide a sustainable propulsion solution. The research in the doctoral thesis is focused on the simulation of the driving of a railwa vehicle with the Matlab/Simulink software package and on the optimization of the train driving and the hybridization of power sources using sequential quadratic programming (SQP). The goal is the lowest consumption of fuel (hydrogen) with the greatest improvement during the development of the railway vehicle. The use of simulation eliminates the assumptions of the sustainability of the hybrid system and the possibility of its installation in a railway vehicle.The simulation model was developed with the help of input parameters such as the technical properties of individual sections of the railway, the existing drive train components of traction vehicles, the fuel cell, the battery and the supercapacitor. By optimizing with SQP, the speed of the train is first optimized, and then the hybridization ratio of the drive devices is optimized. Finally, the simulation shows the fuel consumption with accompanying properties of the power sources such as SOC, power and energy output and device mass. By optimizing such a new system, a new contribution is made by the complete removal of harmful exhaust gases emissions, the use of fossil fuels is avoided, energy is used rationally, and the exploitation of the vehicle is economically justified.