The optimization of operating conditions for n-butane isomerization reaction is a typical nonlinear optimization problem. In order to improve the yield of the main product isobutane under the action of the same catalyst, in view of the difficulty in selecting the reaction process parameters, this paper proposes to apply the AWOA (Adaptive elite strategy whale optimization algorithm, AWOA) to the optimization of the process parameters of n-butane isomerization reaction. Firstly, according to the network structure and experimental data of n-butane isomerization reaction under laboratory conditions, the AWOA was used to identify the parameters of the reaction kinetics model, and the model was verified. Then, for the established n-butane isomerization reaction kinetics model, with the maximum yield of isobutane as the optimization objective, the process parameters at the maximum yield were obtained. Simulation results show that the proposed method can obtain a set of optimal process parameters and improve the yield of effective substances.