The aim of the present study is to calculate the process of detonation combustion of gas mixtures in engines. Development and verification of 3D transient mathematical model of chemically reacting gas mixture flows incorporating hydrogen was performed. Development of a computational model based on the mathematical one for parallel computing on supercomputers incorporating CPU and GPU units was carried out. Investigation of the influence of computational grid size on simulation precision and computational speed was performed. Investigation of calculation runtime acceleration was carried out subject to variable number of parallel threads on different architectures and implying different strategies of parallel computation.