Jackfruit considered to be an underutilized fruit where around 60 % of it was dumped and this creates a critical waste disposal which highly affects the environment. NADES have been widely used in many applications and it has emerged as a new sort of green solvents used to replace the organic solvents with numerous advantages like simple preparation, sustainability and environmentally friendly. The main aim of this research is to develop a framework of NADES design for extraction of polyphenols from jackfruit by using computational approach combined with mathematical models. The research methodology is divided into 3 stages. Stage 1 is mainly about problem definition which required determining the needs for NADES and setting its target property values. Stage 2 is mainly focus on the development of databases which involving the prediction of target property values for both the NADES and polyphenols by either calculating using suitable property model which corresponding to the target properties or using computational approach such as COSMOtherm and TmoleX to obtain the missing information. In Stage 3, first screening process is based on the target properties of NADES and followed by second screening process which is based on their solvation performance in extraction of polyphenols and top 4 NADES were selected. This proposed method has been applied in a case study to select the top 4 NADES for the extraction of quercetin, artocarpin and gallic acid from jackfruit. From the case study, the relative solubility value of NADES 33 in quercetin, artocarpin and gallic acid from jackfruit is the highest which are 0.28547, 78.3101 and 0.0095 g/g. It showed that NADES 33 was the best extraction solvent for the polyphenols extraction in current database out from 51 NADES candidates.