The embodiment of the invention discloses a structure optimization method and device of a liquid cooling system. The method includes: obtaining a first structural parameter of the liquid cooling system, the first structural parameter is simulated, the first performance parameter of the liquid cooling system is obtained, the first performance parameter is a performance parameter of a liquid coolingsystem having a first structural parameter, if the first performance parameter satisfies the first preset condition, it is shown that the liquid cooling system with the first structural parameter hasbetter performance, At this time, the first structural parameter may be determined as the target structural parameter of the liquid cooling system, if the first performance parameter does not satisfythe first preset condition, the performance of the liquid cooling system with the first structural parameter does not meet the requirements, At this time, that first structural parameter can be adjusted accord to the first preset condition, and the performance parameters corresponding to the adjusted structural parameter tend to meet the first preset condition, and the structural parameters of the liquid cooling system can be automatically adjusted, so that the optimization efficiency and the optimization accuracy of the structural parameters of the liquid cooling system can be improved.