The research object of this article is the processing process of new energy vehicle battery shells. In order to achieve digital design and process optimization of lithium battery shells, this article first analyzes the structural characteristics, material properties, and process parameters of battery shells. Then, based on the processing process of battery shells, the model structure of the mold is designed and completed, and simulation analysis is conducted. In the process of mold design, based on the establishment of a digital model of the mold, artificial intelligence algorithms were used to assist in the optimization of the model structure. According to the actual usage process of the mold, deep belief networks were used to optimize the parameters of the mold. Finally, an improvement plan for the mold structure was obtained through experimental simulation, and an example optimization analysis was conducted on the structure optimization of the mold’s edge pressing ring.