Volatile organic compounds (VOCs) emitted from decorative building materials are the main source of indoor air pollution, which endangers human health. Source control is the most direct method to reduce the amount of harmful substances emitted from a material. In view of the excellent adsorption performance and effective fixation of the adsorbent on VOC molecules, small amounts of adsorbents can be blended into the raw materials used in the production of building materials, which results in the manufacture of modified building materials with low VOC emissions. According to the type and ratio of additional adsorbents, the VOC emission characteristics of the modified building materials vary. Based on the analysis of the multi-component and multi-scale mass transfer mechanism, a prediction system for the VOC emission characteristics of modified building materials was proposed. Four types of adsorbents, namely, wood-based activated carbon (WAC), shell activated carbon (SAC), coconut shell activated carbon (CSAC), and potassium permanganate impregnated alumina (PIA) were used to manufacture the modified medium density fiberboards. Moreover, pore structure characterization tests and environmental chamber tests were conducted to verify the accuracy of the theoretical prediction system. The results revealed that an absorbent with a high partition coefficient has a more significant source suppression effect. The proposed VOC emission characteristic prediction system for modified building materials can optimize the type and ratio of adsorbents for engineering applications and therefore, provide a basis for the selection of effective VOC source control strategies.