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The train control system is non-linear with large time-delay. It is difficult to get its accurate mathematic model and optimized control solution. Based on the characteristics of train operation control system, a predictive control algorithm is studied in this paper. A satisfactory optimization model and associate algorithm for the maximal operation ability of locomotive are established. The strategies of train maximal capability manipulating control are also proposed. The simulation of train running process based on the proposed model and algorithm is carried on, and the test results show the validity of the model and the algorithm.