Abstract: A mathematical model is developed for the three stage nitration reaction kinetics with toluene as the raw material. The method is based on the dynamics of toluene nitration. Simulation results are obtained using the Monte Carlo and Quasi Newton method, and agree well with the data provided by producer. The influential reactors and optimum control temperatures were found by analyzing the influence of temperature of nitration on output and quality. The mathematical model and simulation provide a method of theoretical analysis on the conditions of processing.