Focusing on the problems of opaqueness and high energy consumption in coal-fired power plant wastewater recycling processes, this paper studies the simulation and operational optimization of coal-fired power plant wastewater treatment by taking a coal-fired power plant system in Inner Mongolia as an example. Firstly, based on the solution–diffusion theory, pressure drop, and osmotic concentration polarization, a mechanistic model equation for coal-fired power plant wastewater treatment is developed. Secondly, the equation fitness and equation parameters are calibrated to obtain an accurate model. Thirdly, the system is simulated and analyzed so as to obtain the influence and change trajectories of different feed flowrates, temperatures, pressures, and concentrations on various aspects of the system’s performance, such as water recovery rate, salt rejection rate, and so on. Finally, in order to reduce the operating cost of the system, an optimization analysis is carried out, with the lowest specific energy consumption and average daily operating cost as optimization goals, and the performance changes of the system before and after optimization under three different working conditions are compared. The results show that adopting the given optimal strategy can significantly reduce the system’s operational cost. This research is helpful for the digitization and low-carbon operation of coal-fired power plant wastewater treatment systems.