The work aims to study the optimized design of the groove structure on the mineral water bottle. The bottle shell model of which the thickness continuously varied was established through the real constant with different thickness distribution by use of explicit dynamic software LS-DYNA. A orthogonal test was designed according to the shape parameters of the groove which influenced the top load capacity, including the internal height, depth and draft angle of the groove. The outside fillet radius was optimized using single-factor test based on the result of orthogonal test. The parameter combination of internal height of 2 mm, depth of 1 mm, draft angle of 20 was the optimal solution, which was got by the range analysis of orthogonal test. Fillet radius of 1 mm was the optimal solution which was got by single-factor test as well as considering the factors such as aesthetics and producing. In conclusion, the optimal shape parameters combination for the groove is obtained according to the lowest influences to the top load capacity of the mineral water bottle. It offers a way to optimize other parameters.