The invention relates to a method, device and system for full-process optimization of molecular-grade oil refining processing, and a storage medium. According to embodiments of the invention, mixed products are obtained by simulating and predicting the molecular-grade crude oil processing flow; when the physical property of any mixed product does not conform to any preset standard, or the target parameters of the mixed products do not meet preset conditions, the proportions of different fractions entering corresponding petroleum processing devices are adjusted, the operation parameters in a product prediction model are adjusted, and mixing rules for mixing predicted products are adjusted so as to obtain mixed products again; and the above operations are repeated until the physical properties of all the mixed products meet any preset standard and the target parameters of all the mixed products meet the preset conditions, and a final predicted product is predicted by adjusting the proportion of fractions subjected to secondary treatment. A production process is simulated and optimized, so production benefits are improved.